4-[2-(5-oxo-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 596993
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: n1(c(=O)n(nc1CCC)c1ccccc1)CC(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)N1CCS(=O)(=O)CC1)c1ccccc1
• InChI: InChI=1S/C17H22N4O4S/c1-2-6-15-18-21(14-7-4-3-5-8-14)17(23)20(15)13-16(22)19-9-11-26(24,25)12-10-19/h3-5,7-8H,2,6,9-13H2,1H3
• InChIKey: VKZQWPQVNAPKEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(5-oxo-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[2-(5-oxo-1-phenyl-3-propyl-1,2,4-triazol-4-yl)acetyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[2-(1,1-dioxido-4-thiomorpholinyl)-2-oxoethyl]-2-phenyl-5-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 94.27 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.75

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.163889
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46930632
• LogD (pH = 7.4): 0.46930632
• Log P: 0.46930632
• 摩尔折射率: 95.2665 cm^3
• 极化性: 37.644653 Å^3
• 极化表面积: 90.36 Å^2